6-(tert-butyldisulfanyl)-2-methyl-3-methylideneheptane

C13H26S2 — CID 175618312

IUPAC6-(tert-butyldisulfanyl)-2-methyl-3-methylideneheptane
SMILESC=C(CCC(C)SSC(C)(C)C)C(C)C
InChIInChI=1S/C13H26S2/c1-10(2)11(3)8-9-12(4)14-15-13(5,6)7/h10,12H,3,8-9H2,1-2,4-7H3
InChIKeyUYLKACWMIKIDLE-UHFFFAOYSA-N
MW246.48 g/mol
LogP5.55
Rot. Bonds6

About 6-(tert-butyldisulfanyl)-2-methyl-3-methylideneheptane

6-(tert-butyldisulfanyl)-2-methyl-3-methylideneheptane (PubChem CID 175618312) has the molecular formula C13H26S2 and a molecular weight of 246.48 g/mol. Its IUPAC name is 6-(tert-butyldisulfanyl)-2-methyl-3-methylideneheptane.

Molecular Properties

Compound Name6-(tert-butyldisulfanyl)-2-methyl-3-methylideneheptane
PubChem CID175618312
Molecular FormulaC13H26S2
Molecular Weight246.48 g/mol
Exact Mass246.15
IUPAC Name6-(tert-butyldisulfanyl)-2-methyl-3-methylideneheptane
SMILESC=C(CCC(C)SSC(C)(C)C)C(C)C
InChIInChI=1S/C13H26S2/c1-10(2)11(3)8-9-12(4)14-15-13(5,6)7/h10,12H,3,8-9H2,1-2,4-7H3
InChIKeyUYLKACWMIKIDLE-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.48
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-5-methylideneheptan-2-ol
CID 170201148
3-(tert-butyldisulfanyl)-1,1-dichlorobutane
CID 169030356
2,7-dimethyl-6-methylideneoctane-3-thione
CID 129154835
2,6,6-trimethyl-3-methylideneundecane
CID 123351712
2-(tert-butyldisulfanyl)-3-methylpentane
CID 170145664
7-methyl-3,6-dimethylideneoct-1-ene
CID 102247656
2,18-dimethyl-3-methylideneicosane
CID 123398512
7-methyl-6-methylideneoctan-1-amine
CID 129099714
8-methyl-7-methylidenenonan-1-amine
CID 174252779
1-(tert-butyldisulfanyl)-2-methyl-1-propan-2-yloxypropane
CID 155631207
2-(2-methylbutan-2-yldisulfanyl)heptane
CID 118070747
2-(difluoromethyl)-5-methylhex-1-ene
CID 162606646

Frequently Asked Questions

What is the IUPAC name of 6-(tert-butyldisulfanyl)-2-methyl-3-methylideneheptane?
The IUPAC name of 6-(tert-butyldisulfanyl)-2-methyl-3-methylideneheptane (CID 175618312) is 6-(tert-butyldisulfanyl)-2-methyl-3-methylideneheptane.
What is the SMILES notation for 6-(tert-butyldisulfanyl)-2-methyl-3-methylideneheptane?
The canonical SMILES for 6-(tert-butyldisulfanyl)-2-methyl-3-methylideneheptane is C=C(CCC(C)SSC(C)(C)C)C(C)C.
What is the InChIKey of 6-(tert-butyldisulfanyl)-2-methyl-3-methylideneheptane?
The InChIKey is UYLKACWMIKIDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S2/c1-10(2)11(3)8-9-12(4)14-15-13(5,6)7/h10,12H,3,8-9H2,1-2,4-7H3.
What are the key properties of 6-(tert-butyldisulfanyl)-2-methyl-3-methylideneheptane?
6-(tert-butyldisulfanyl)-2-methyl-3-methylideneheptane has a molecular weight of 246.48 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tert-butyldisulfanyl)-2-methyl-3-methylideneheptane is sourced from PubChem (CID 175618312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).